retrievium

C[C@H]1[C@H](NC2=[NH+]C(=NC(=O)[C@H]2N1)N)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1[C@H](NC2=[NH+]C(=NC(=O)[C@H]2N1)N)C
Molar mass	196.11984
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.15441
Number of basis functions	238
Zero Point Vibrational Energy	0.256674
InChI	InChI=1/C8H14N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-5,10H,1-2H3,(H4,9,11,12,13,14)/t3-,4+,5-/m0/s1/f/h11-12H,9H2
Number of occupied orbitals	52
Energy at 0K	-657.755398
Input SMILES	C[C@H]1NC2=[NH+]C(=NC(=O)[C@H]2N[C@H]1C)N
Number of orbitals	238
Number of virtual orbitals	186
Standard InChI	InChI=1S/C8H14N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-5,10H,1-2H3,(H4,9,11,12,13,14)/t3-,4+,5-/m0/s1
Total Energy	-657.743327
Entropy	1.698575D-04
Number of imaginary frequencies	0
Enthalpy	-657.742383
Standard InChI Key	InChIKey=GSKVSSOVEGIJGM-LMVFSUKVSA-N
Final Isomeric SMILES	C[C@H]1N[C]2NC(=NC(=O)[C@H]2N[C@H]1C)N
SMILES	C[C@@H]1N[C@@H]2C(=O)N=[C]([NH2])N[C]2[NH][C@@H]1C
Gibbs energy	-657.793026
Thermal correction to Energy	0.268745
Thermal correction to Enthalpy	0.269689
Thermal correction to Gibbs energy	0.219046